GENERAL INFO
Title:
azaconazole_CONF13_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205513
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630083
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630083
Eh
Zero-point correction
0.222388
Eh
Thermal correction to Energy
0.238558
Eh
Thermal correction to Enthalpy
0.239502
Eh
Thermal correction to Gibbs Free Energy
0.176152
Eh
Sum of electronic and zero-point Energies
-1699.053913
Eh
Sum of electronic and thermal Energies
-1699.037743
Eh
Sum of electronic and thermal Enthalpies
-1699.036799
Eh
Sum of electronic and thermal Free Energies
-1699.100148
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6682
36.3328
63.5506
74.4426
90.1614
97.5862
133.7193
166.9828
169.6353
174.4719
204.7284
257.3349
287.4605
316.7547
342.3961
364.9128
402.4159
407.1728
462.7979
506.2034
527.4452
566.8956
627.0874
662.8873
681.2929
688.8871
725.0383
734.1382
743.3359
775.9569
814.7937
841.8829
856.3167
883.8435
887.4587
893.8897
904.8987
909.6910
957.8617
990.3019
1004.6172
1019.4564
1020.1389
1039.0012
1077.5119
1093.5871
1118.8475
1127.8391
1156.6470
1164.7275
1187.6839
1210.6209
1236.6240
1238.5588
1242.6383
1251.7028
1285.4342
1289.2807
1307.7272
1334.8522
1372.4914
1374.1820
1383.8604
1394.4140
1408.2871
1464.8753
1480.5376
1492.3287
1504.7158
1511.5791
1539.2755
1591.6718
1618.3376
3053.7388
3064.3408
3107.8501
3119.3451
3139.5089
3166.5317
3205.3420
3215.7965
3218.7304
3262.9837
3267.9843
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630083
Eh
Energy
Value
Units
HF
-1699.2763008
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630083
Eh
Energy
Value
Units
HF
-1699.2763008
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34025780
Eh
Energy
Value
Units
HF
-1699.3402578
Eh
Report data
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